Information card for entry 7224806

Structure parameters

• Formula: C36 H38 Cl4 Hg3 N16 S4
• Calculated formula: C36 H38 Cl4 Hg3 N16 S4
• SMILES: [Hg](Sc1[n]([Hg](Cl)(Cl)[S]=C2NN=C(N2CC)c2ccccn2)nc(c2ccccn2)n1CC)Sc1[n]([Hg]([S]=C2NN=C(c3ccccn3)N2CC)(Cl)Cl)nc(c2ccccn2)n1CC
• Title of publication: In situ generation of functionalized 1,2,4-triazole-5-thiones containing pyridine or pyrazine moieties and their coordination to HgII
• Authors of publication: Bermejo, Elena; Castiñeiras, Alfonso; García-Santos, Isabel; Rodríguez-Riobó, Raúl
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 19
• Pages of publication: 3428
• a: 9.726 ± 0.002 Å
• b: 10.608 ± 0.002 Å
• c: 12.611 ± 0.003 Å
• α: 104.613 ± 0.004°
• β: 109.647 ± 0.004°
• γ: 95.734 ± 0.004°
• Cell volume: 1161.1 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0439
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.0614
• Weighted residual factors for all reflections included in the refinement: 0.0665
• Goodness-of-fit parameter for all reflections included in the refinement: 0.978
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No